Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3276 |
3133 |
0.06 |
|
|
|
2 |
A' |
3173 |
3035 |
1.94 |
|
|
|
3 |
A' |
2428 |
2322 |
73.07 |
|
|
|
4 |
A' |
1456 |
1393 |
3.09 |
|
|
|
5 |
A' |
1042 |
997 |
23.36 |
|
|
|
6 |
A' |
1008 |
964 |
5.46 |
|
|
|
7 |
A' |
743 |
711 |
1.03 |
|
|
|
8 |
A" |
921 |
881 |
24.63 |
|
|
|
9 |
A" |
866 |
828 |
41.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7456.7 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 7131.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.